Time-dependent density functional theory
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Guang-Jiu Zhao; Ke-Li Han
📂
Article
📅
2008
🏛
John Wiley and Sons
🌐
English
⚖ 380 KB
## Abstract The time‐dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen‐bonded intramolecular charge‐transfer (ICT) excited state of 4‐dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond C≡N·